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124525-55-9 | Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)- (9CI)
CAS No: 124525-55-9 Catalog No: AG000M5M MDL No:
Product Description
Catalog Number:
AG000M5M
Chemical Name:
Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)- (9CI)
CAS Number:
124525-55-9
Molecular Formula:
C11H11NO4
Molecular Weight:
221.2093
IUPAC Name:
(2E)-2-[(3-nitrophenyl)methylidene]butanoic acid
InChI:
InChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6+
InChI Key:
QMUHBYNLXQHZNR-RMKNXTFCSA-N
SMILES:
CC/C(=C\c1cccc(c1)[N+](=O)[O-])/C(=O)O
EC Number:
226-054-7
NSC Number:
163918
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
221.069g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.212g/mol
Monoisotopic Mass:
221.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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